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Calcium-dependent antibiotic

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 70020d2e-c5e6-4fcc-9d78-82c9ecea7e66
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S)-9-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28?,29?,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1
InChI Key XBPJBGYZBLYHLT-WSMHCRMLSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C67H80N14O26
Molecular Weight 1497.40 g/mol
Exact Mass 1496.53681871 g/mol
Topological Polar Surface Area (TPSA) 643.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -5.64
H-Bond Acceptor 22
H-Bond Donor 21
Rotatable Bonds 23

Synonyms

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C12024
CHEBI:29548
Q27110140
Streptomyces coelicolor calcium-dependent antibiotic CDA4b
3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S)-9-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

2D Structure

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2D Structure of Calcium-dependent antibiotic

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8654 86.54%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.4519 45.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8179 81.79%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.7609 76.09%
OCT2 inhibitior - 0.8099 80.99%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8676 86.76%
CYP3A4 substrate + 0.7457 74.57%
CYP2C9 substrate - 0.6003 60.03%
CYP2D6 substrate - 0.8392 83.92%
CYP3A4 inhibition - 0.5104 51.04%
CYP2C9 inhibition - 0.8361 83.61%
CYP2C19 inhibition - 0.7950 79.50%
CYP2D6 inhibition - 0.8697 86.97%
CYP1A2 inhibition - 0.8434 84.34%
CYP2C8 inhibition + 0.7823 78.23%
CYP inhibitory promiscuity - 0.7127 71.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5800 58.00%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7778 77.78%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7173 71.73%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5400 54.00%
skin sensitisation - 0.8672 86.72%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5184 51.84%
Acute Oral Toxicity (c) III 0.5632 56.32%
Estrogen receptor binding + 0.6196 61.96%
Androgen receptor binding + 0.7650 76.50%
Thyroid receptor binding + 0.7162 71.62%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.7355 73.55%
PPAR gamma + 0.7305 73.05%
Honey bee toxicity - 0.6608 66.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6874 68.74%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.76% 93.10%
CHEMBL255 P29275 Adenosine A2b receptor 97.16% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.98% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.45% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.14% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.31% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.17% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.17% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.14% 89.00%
CHEMBL3837 P07711 Cathepsin L 93.81% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.44% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.82% 97.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.61% 83.10%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.25% 93.99%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.06% 97.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.03% 91.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.18% 91.81%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.02% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.27% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.08% 90.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.89% 94.45%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.40% 96.11%
CHEMBL4071 P08311 Cathepsin G 86.07% 94.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.07% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.32% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 84.69% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 84.61% 95.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.55% 95.00%
CHEMBL2535 P11166 Glucose transporter 84.00% 98.75%
CHEMBL1949 P62937 Cyclophilin A 83.11% 98.57%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.39% 94.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.19% 94.66%
CHEMBL4040 P28482 MAP kinase ERK2 82.04% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.35% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.47% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 16129631
LOTUS LTS0255041
wikiData Q27110140